Gaussian 09 GINC-KIMIK2070 CBGUSER 000225524 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.9016999999999 0 1 AuxInfo=1/0/N:11,10,8,13,9,7,6,12,1,3,2,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19BrClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s2s6;s6;s3s8;s7;s9s10;s4s5;s1s12;s8;s5;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24489.inp" -scrdir="/scratch/" chk=000225524.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 13 13 13 7 9 12 6 12 15 7 8 10 9 14 11 11 16 17 13 18 19 1.9376 1.7226 1.7236 1.2123 1.4264 1.4082 1.0306 1.4166 1.4077 1.396 1.3934 1.1002 1.3976 1.3961 1.0927 1.0894 1.5138 1.1117 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 6 12 5 5 7 2 2 6 6 6 9 3 3 8 7 7 11 9 9 10 4 4 5 1 1 1 12 12 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 15 15 7 8 8 6 10 10 9 14 14 8 11 11 11 16 16 10 17 17 5 13 13 12 18 19 18 19 19 124.598 115.7223 119.6412 119.3369 122.402 118.2594 120.6402 117.8007 121.5592 119.1429 120.6542 120.2028 118.6145 118.6662 122.7193 119.9715 119.9016 120.1269 118.3476 120.8881 120.7643 124.2211 121.9957 113.7819 110.7331 108.8551 109.26 109.8285 111.3406 106.7122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 12 12 15 15 6 6 15 15 5 5 8 8 5 5 7 7 2 2 6 6 6 6 14 14 3 3 8 8 7 7 16 16 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 8 7 8 4 13 4 13 2 10 2 10 9 14 9 14 11 16 11 16 3 11 3 11 10 17 10 17 9 17 9 17 1 18 19 1 18 19 -176.9227 3.5593 0.8024 -178.7156 2.5703 -177.8392 -175.0716 4.5189 0.6419 -179.3592 -179.8201 0.1788 179.3732 -0.7525 -0.1498 179.7246 179.8936 -0.0866 -0.1054 179.9144 -179.9563 0.053 0.1688 -179.822 -179.9679 0.0228 0.0228 -179.9864 0.0029 -179.9879 179.983 -0.0078 -146.7825 -26.5293 91.4447 33.6167 153.87 -88.156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 97 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4753 NPrTT= 23065 LenC2= 4313 LenP2D= 14317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 4.83D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.01321 0.01468 0.01688 0.01832 0.01954 0.02037 0.02076 0.02117 0.02131 0.02140 0.02151 0.02162 0.03673 0.06682 0.07195 0.14095 0.15530 0.15902 0.16000 0.16008 0.16102 0.16398 0.20023 0.22408 0.22899 0.23399 0.23821 0.24257 0.24980 0.25043 0.27394 0.28961 0.32450 0.32796 0.33174 0.33584 0.34490 0.34871 0.35567 0.40175 0.41036 0.41580 0.42783 0.43822 0.44077 0.45726 0.46123 0.47779 0.57632 0.93058 RFO step: Lambda=-1.50938968D-07. 1 2 0.00079908 0.00000072 0.00000086 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3.84068 3.45757 3.43798 2.39691 2.67646 2.60793 1.94603 2.68903 2.68769 2.65127 2.65425 2.06225 2.66057 2.67038 2.06594 2.06479 2.89592 2.07936 2.07926 2.22725 2.02385 2.03209 2.07741 2.14482 2.06095 2.08173 2.06960 2.13185 2.07618 2.08075 2.12625 2.06502 2.07183 2.14634 2.08900 2.09379 2.10040 2.06205 2.11457 2.10656 2.19541 2.02682 2.06096 2.04707 1.84410 1.84427 1.90508 1.90398 1.91592 3.13811 -0.00469 -0.00434 3.13604 -0.00107 3.14096 3.14138 0.00022 -0.00092 3.14076 -3.14136 0.00032 -3.14080 0.00089 -0.00041 3.14128 -3.14156 0.00022 -0.00005 -3.14145 3.14141 0.00026 -0.00028 -3.14144 -3.14114 0.00000 0.00001 3.14116 -0.00012 -3.14127 3.14129 0.00014 3.13370 -1.05430 1.03916 -0.00829 2.08690 -2.10283 -0.00005 0.00003 0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00005 -0.00003 0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00013 -0.00012 -0.00014 0.00005 0.00005 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00028 0.00003 0.00006 0.00005 0.00002 0.00000 0.00006 -0.00005 -0.00001 -0.00010 -0.00006 0.00003 -0.00011 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00005 0.00007 -0.00001 -0.00007 0.00008 -0.00008 0.00000 -0.00013 0.00009 0.00004 -0.00007 -0.00003 0.00010 -0.00006 -0.00002 0.00008 -0.00003 0.00006 -0.00003 -0.00002 0.00006 -0.00004 0.00007 0.00020 -0.00027 -0.00050 0.00005 0.00030 -0.00004 0.00003 0.00019 0.00048 0.00041 0.00026 0.00019 -0.00007 0.00065 0.00015 0.00087 -0.00018 -0.00012 -0.00012 -0.00006 0.00013 0.00015 0.00007 0.00009 0.00007 0.00010 0.00001 0.00003 -0.00003 -0.00004 -0.00005 -0.00006 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00099 -0.00130 -0.00107 -0.00164 -0.00195 -0.00172 -0.00005 0.00009 0.00011 -0.00004 -0.00008 0.00011 -0.00003 0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00010 0.00002 -0.00002 -0.00002 -0.00007 0.00009 0.00002 0.00003 -0.00005 -0.00001 -0.00007 0.00008 -0.00004 -0.00003 0.00007 -0.00005 -0.00004 0.00008 -0.00003 0.00006 -0.00003 -0.00004 0.00006 -0.00002 -0.00021 0.00024 -0.00003 -0.00005 0.00007 -0.00005 -0.00004 -0.00001 0.00010 -0.00032 0.00037 -0.00022 0.00047 -0.00013 -0.00019 -0.00023 -0.00029 0.00038 0.00057 -0.00028 -0.00008 -0.00063 -0.00067 0.00006 0.00002 0.00018 0.00012 -0.00002 -0.00008 0.00001 0.00007 0.00005 0.00011 -0.00011 0.00004 -0.00018 -0.00003 0.00015 0.00000 0.00020 0.00006 -0.00035 -0.00032 -0.00023 -0.00029 -0.00027 -0.00018 -0.00033 0.00012 0.00017 0.00001 -0.00006 0.00011 0.00003 -0.00003 0.00003 -0.00014 -0.00007 0.00002 -0.00013 0.00004 -0.00001 -0.00002 0.00013 0.00002 -0.00007 0.00005 -0.00008 0.00002 0.00010 -0.00005 -0.00005 -0.00015 0.00002 0.00012 -0.00011 -0.00006 0.00017 -0.00010 -0.00006 0.00016 -0.00007 0.00012 -0.00005 -0.00006 0.00013 -0.00006 -0.00014 0.00044 -0.00030 -0.00055 0.00013 0.00025 -0.00008 0.00002 0.00029 0.00015 0.00078 0.00003 0.00066 -0.00020 0.00046 -0.00008 0.00058 0.00020 0.00046 -0.00040 -0.00014 -0.00050 -0.00051 0.00013 0.00011 0.00025 0.00021 -0.00001 -0.00005 -0.00002 0.00003 0.00000 0.00005 -0.00012 0.00004 -0.00018 -0.00001 0.00016 0.00000 0.00020 0.00003 -0.00134 -0.00162 -0.00130 -0.00194 -0.00222 -0.00190 3.84035 3.45769 3.43815 2.39691 2.67640 2.60804 1.94606 2.68900 2.68772 2.65113 2.65417 2.06227 2.66044 2.67043 2.06593 2.06477 2.89605 2.07939 2.07919 2.22731 2.02377 2.03211 2.07751 2.14477 2.06090 2.08159 2.06963 2.13197 2.07607 2.08069 2.12642 2.06492 2.07177 2.14650 2.08893 2.09391 2.10034 2.06199 2.11470 2.10650 2.19526 2.02726 2.06066 2.04653 1.84423 1.84452 1.90499 1.90400 1.91622 3.13826 -0.00391 -0.00430 3.13670 -0.00127 3.14142 3.14130 0.00081 -0.00072 3.14122 3.14143 0.00018 -3.14130 0.00038 -0.00028 3.14139 -3.14131 0.00044 -0.00006 -3.14150 3.14139 0.00029 -0.00028 -3.14139 -3.14127 0.00005 -0.00016 3.14115 0.00005 -3.14127 3.14149 0.00017 3.13236 -1.05592 1.03785 -0.01023 2.08468 -2.10473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000030 0.003157 0.000799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.742357e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 13 13 13 7 9 12 6 12 15 7 8 10 9 14 11 11 16 17 13 18 19 2.0324 1.8297 1.8193 1.2684 1.4163 1.3801 1.0298 1.423 1.4223 1.403 1.4046 1.0913 1.4079 1.4131 1.0932 1.0926 1.5325 1.1004 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 6 12 5 5 7 2 2 6 6 6 9 3 3 8 7 7 11 9 9 10 4 4 5 1 1 1 12 12 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 15 15 7 8 8 6 10 10 9 14 14 8 11 11 11 16 16 10 17 17 5 13 13 12 18 19 18 19 19 127.6121 115.9578 116.4301 119.0271 122.8892 118.0838 119.2745 118.5795 122.146 118.9564 119.2182 121.8253 118.317 118.7071 122.976 119.6911 119.9651 120.3438 118.1468 121.1561 120.6971 125.7876 116.128 118.0844 117.2887 105.6594 105.6689 109.1528 109.0901 109.7743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 12 12 15 15 6 6 15 15 5 5 8 8 5 5 7 7 2 2 6 6 6 6 14 14 3 3 8 8 7 7 16 16 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 7 8 7 8 4 13 4 13 2 10 2 10 9 14 9 14 11 16 11 16 3 11 3 11 10 17 10 17 9 17 9 17 1 18 19 1 18 179.8005 -0.2689 -0.2484 179.6821 -0.0614 179.9636 179.9877 0.0127 -0.0528 179.9521 180.0133 0.0182 -179.9547 0.051 -0.0235 179.9822 -179.998 0.0128 -0.0029 -179.9921 179.9898 0.0147 -0.0161 -179.9912 -179.9742 0.0002 0.0008 179.9752 -0.0068 -179.9813 179.9824 0.0079 179.5476 -60.4067 59.5392 -0.475 119.5707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.9016999999999 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9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21349 0.77243 1.36472 1.13404 1.17375 0.54641 0.33153 0.36175 0.01125 0.02433 0.02109 0.74381 1.22404 0.97448 1.00956 1.08721 0.93156 1.79990 1.78641 1.80267 0.22689 0.22803 0.22745 0.89401 0.72241 0.92127 0.86159 0.59113 0.95956 0.74381 1.22405 0.97438 1.00985 1.08790 0.92524 1.79954 1.78714 1.80230 0.22713 0.22800 0.22758 0.88784 0.73150 0.91536 0.86036 0.60763 0.96136 1.13244 0.85923 0.97265 0.84250 1.30480 1.08638 1.02356 0.40606 0.21123 0.36216 1.15914 0.83111 0.82192 0.75045 0.95924 1.00548 1.15093 0.16936 0.16163 0.46969 1.17435 0.81404 0.76485 0.25423 0.81683 0.94177 0.82718 -0.10049 -0.34225 0.17995 1.17428 0.81393 0.73919 0.69662 0.93438 0.80261 0.88367 0.19779 -0.04278 0.26844 1.17429 0.81401 0.74798 0.54198 0.91667 0.94118 0.78974 -0.05396 0.15651 0.21534 1.17436 0.81392 0.75070 0.64028 0.93634 0.82904 0.83635 -0.01034 -0.04697 0.24921 1.17436 0.81407 0.75491 0.49874 0.90504 0.94617 0.77779 -0.02620 0.11452 0.22158 1.17433 0.81409 0.75193 0.51235 0.94704 0.89969 0.78934 0.16318 -0.02435 0.22184 1.17448 0.81415 0.79355 0.19169 0.90199 0.85384 0.75637 0.00383 0.05377 0.14462 1.17434 0.81406 0.71934 0.90004 0.90874 0.85629 0.88287 0.17002 0.20263 0.20644 0.49544 0.17409 0.47794 0.20025 0.51187 0.23049 0.51283 0.22468 0.49894 0.18696 0.50211 0.18799 0.5766 2.1624 -0.5508 2.3047 -88.9107 -103.8533 -99.3813 -4.4237 -5.2285 -1.3171 8.4711 -6.4715 -1.9996 -4.4237 -5.2285 -1.3171 -49.2376 -50.1844 -15.7690 -18.2524 -14.9604 -17.0144 -4.9390 -18.8200 2.5087 -4.3884 -3614.1618 -1774.1088 -209.9464 -484.3371 -125.3590 -339.4474 -110.1155 -35.2419 -112.1373 -926.6940 -655.7826 -334.5028 -32.1153 4.1810 -106.1927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.9016999999999 AuxInfo=1/0/N:11,10,8,13,9,7,6,12,1,3,2,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19BrClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s2s6;s6;s3s8;s7;s9s10;s4s5;s1s12;s8;s5;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.457990 0.000000 8.408107 6.421179 0.000000 4.220222 5.361955 5.051255 0.000000 3.169120 3.026103 5.267981 2.358098 0.000000 4.524634 2.814036 4.103510 2.987634 1.416321 0.000000 5.082550 1.829666 4.591586 4.394833 2.446763 1.422976 0.000000 5.647417 4.129232 2.776130 2.891901 2.493289 1.422266 2.439919 0.000000 6.920406 4.601885 1.819300 4.246085 3.754049 2.435153 2.772288 1.404567 0.000000 6.485177 2.787840 4.094889 5.391920 3.748042 2.473408 1.402990 2.839814 2.419944 0.000000 7.310668 4.111326 2.784371 5.343725 4.275457 2.860160 2.435010 2.471374 1.407912 1.413106 0.000000 3.055315 4.372118 5.619078 1.268388 1.380057 2.509254 3.763057 3.032588 4.432165 4.974791 5.260545 0.000000 2.032398 5.049378 7.143987 2.381007 2.498844 3.862258 4.923116 4.556047 5.949090 6.246658 6.697944 1.532455 0.000000 5.677246 4.988313 2.921911 2.163231 2.734331 2.174638 3.429953 1.091295 2.186394 3.931103 3.462293 2.736388 4.242048 0.000000 2.528582 2.462428 6.148656 3.234785 1.029793 2.084047 2.577270 3.385500 4.519164 3.978070 4.790235 2.056739 2.595701 3.748003 0.000000 7.077487 2.900312 4.964213 6.425386 4.613326 3.457487 2.166972 3.932979 3.418825 1.093249 2.180130 5.911673 7.086432 5.024248 4.658197 0.000000 8.389753 4.971200 2.922725 6.350292 5.368083 3.952764 3.430019 3.458492 2.183545 2.183385 1.092641 6.335420 7.785026 4.362745 5.864543 2.523197 0.000000 2.559039 5.746280 7.534727 2.687124 3.206195 4.494755 5.588726 5.066605 6.452011 6.879216 7.265802 2.160015 1.100352 4.648004 3.346960 7.734333 8.338921 0.000000 2.559142 5.759882 7.528368 2.680344 3.210895 4.498220 5.596331 5.064159 6.450250 6.885446 7.267959 2.159165 1.100295 4.640716 3.355186 7.742580 8.340715 1.800175 0.000000 0.7857281 0.2130431 0.1677837 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4753 NPrTT= 23065 LenC2= 4296 LenP2D= 14177. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 5.59D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1370.93386527642 -1370.75991466652 0.173950609903 -1371.04711126517 -0.287196598656 -1371.07136847645 -0.024257211279 -1371.18185219155 -0.110483715100 -1371.18616956635 -0.004317374795 -1371.18689693480 -0.000727368448 -1371.18698430328 -0.000087368480 -1371.18698668196 -0.000002378689 -1371.18698774969 -0.000001067723 -1371.18698782192 -0.000000072236 -1371.18698782949 -0.000000007563 -1371.18698783083 -0.000000001344 -1371.18698783091 -0.000000000082 -1371.18698783093 -0.000000000015 -1371.18698783092 0.000000000011 -1371.18698783 16 1.358368104785e+03 -5.047052900033e+03 1.410334013741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049819. IVT= 96339 IEndB= 96339 NGot= 402653184 MDV= 321651286 LenX= 321651286 LenY= 321625564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.26844532e-01 8.50757393e-01 -2.16688827e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.017953609 0.021668669 0.016982810 0.023363773 0.043757170 0.002094309 -0.019970331 -0.040880127 -0.002183707 -0.013377417 -0.070622573 -0.013547971 -0.012789591 -0.006907017 -0.006092821 0.013688802 0.002716692 -0.002174627 -0.013756939 -0.029112682 -0.001719727 0.005527915 -0.012478551 -0.001566672 0.009566706 0.024094054 0.001824857 -0.004583609 0.005168362 0.001141021 -0.007893805 0.000501128 0.000906191 0.004009083 0.072005369 0.013949911 0.012134560 -0.020010674 -0.016407776 -0.003052843 0.007313874 0.000769477 0.000286821 -0.005255093 0.001910054 0.000226245 0.000957227 0.000091698 -0.002513909 -0.000306681 0.000194313 -0.006602465 0.005044076 0.000900378 -0.002216606 0.002346778 0.002928282 0.072005369 0.018655491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1371.20823635441 -1371.20827008975 -0.000033735339 -1371.20827023329 -0.000000143539 -1371.20827022879 0.000000004506 -1371.20827028755 -0.000000058761 -1371.20827029256 -0.000000005012 -1371.20827029268 -0.000000000124 -1371.20827029272 -0.000000000040 -1371.20827029274 -0.000000000015 -1371.20827029 9 1.357632786903e+03 -5.008638158156e+03 1.391433758546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049819. IVT= 96339 IEndB= 96339 NGot= 402653184 MDV= 321651286 LenX= 321651286 LenY= 321625564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733841 -100.713859 -18.774367 -14.074613 -10.044362 -9.996637 -9.992667 -9.986277 -9.982117 -9.946873 -9.940779 -9.936992 -9.212722 -9.192855 -7.038375 -7.024831 -7.024441 -7.018770 -7.004856 -7.004397 -0.988372 -0.902534 -0.835097 -0.810415 -0.779164 -0.764702 -0.720194 -0.683205 -0.669268 -0.616254 -0.577393 -0.552756 -0.510613 -0.473396 -0.458876 -0.452982 -0.445915 -0.419545 -0.408545 -0.402277 -0.391577 -0.370305 -0.367339 -0.363565 -0.352082 -0.334699 -0.305428 -0.301742 -0.283992 -0.280466 -0.278153 -0.266115 -0.242315 -0.239244 -0.225354 -0.086349 -0.080648 -0.068234 -0.046371 -0.032576 -0.025135 0.028509 0.035921 0.041741 0.074242 0.076626 0.099080 0.118602 0.129634 0.132229 0.149166 0.161624 0.170013 0.175735 0.187626 0.199245 0.219314 0.241719 0.261691 0.266916 0.279877 0.282493 0.285570 0.314901 0.320694 0.328741 0.331126 0.344620 0.350025 0.351626 0.370367 0.374349 0.377185 0.385235 0.389197 0.419992 0.432224 0.432465 0.445071 0.478994 0.479504 0.488716 0.499366 0.511029 0.522984 0.553860 0.573110 0.588724 0.625929 0.634090 0.640233 0.680381 0.682873 0.699024 0.709703 0.737177 0.752035 0.767672 0.790640 0.830518 0.848232 0.872839 0.917401 0.926216 0.962531 0.965221 1.009915 1.031735 1.053949 1.103384 1.118333 1.161421 1.172994 1.227000 1.311238 1.369427 1.427663 1.656073 5.850368 5.864771 5.886328 5.896621 5.902400 5.907015 6.798236 8.796084 8.842235 22.237366 22.372306 22.493198 22.549245 22.556166 22.621742 22.655394 22.745990 31.468811 41.511859 217.697942 217.747499 137.016856 137.016870 29.117263 22.044130 15.957997 15.956503 15.955373 15.956154 15.956683 15.954851 15.954891 15.953376 21.398349 21.398129 20.479540 20.497007 20.498201 20.478907 20.497616 20.497785 2.445904 2.096345 1.945247 2.516103 1.032258 2.377858 1.612489 2.057172 1.677968 1.579733 1.615977 1.636657 1.719076 1.457273 1.653669 1.042419 1.461810 1.564664 1.888648 1.124781 1.710406 1.560042 1.534983 1.375443 1.844493 1.712760 1.909085 2.337733 1.943540 1.550722 1.772833 0.776981 1.649871 2.232263 1.812711 1.783732 1.453950 1.586333 2.638549 1.967112 2.766749 0.543194 0.252719 0.445686 1.904131 1.535227 1.626653 1.483783 0.972889 1.358254 1.527624 1.296219 1.577311 1.915497 1.560997 1.367922 1.610524 1.249786 1.195899 1.414512 1.380755 1.231743 1.447620 1.994064 1.460749 1.550069 1.981418 1.379651 1.566222 1.936132 1.485516 2.231967 1.932135 2.260835 2.262829 1.802170 1.363128 2.242202 1.215113 1.595578 1.924373 2.694181 2.481804 2.506425 2.241581 2.189873 2.332620 2.927930 3.206353 2.677901 2.071623 3.172500 3.112998 2.844133 2.900695 2.915050 2.662734 2.765830 2.574581 2.900217 2.844850 2.835030 2.872340 3.030011 2.953639 2.944280 3.211161 3.017790 2.585710 2.754732 2.931930 2.698827 3.612942 3.400631 2.936114 3.321672 3.629503 5.035061 16.516201 16.518359 16.544682 16.510804 16.568125 16.428307 3.354950 34.852431 34.863857 57.405982 57.406422 57.405975 57.398839 57.390716 57.394538 57.397556 57.383570 80.072215 105.845971 561.926320 561.988933 1.357632786903D+03 PT1351.800S Sat Dec 9 20:55:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl Cl O N C C C C C C C C H H H H H H 0.045198 0.008003 -0.000944 -0.201009 -0.478957 0.669545 -0.468134 -0.243745 -0.172885 -0.180969 -0.249448 0.311706 -0.834782 0.330475 0.321812 0.257644 0.262491 0.314100 0.309899 0.00000 -9.99664 -9.99267 -9.98628 -9.98212 -9.94687 -9.94078 -9.93699 -9.21272 -9.19286 -7.03838 -7.02483 -7.02444 -7.01877 -7.00486 -7.00440 -0.98837 -0.90253 -0.83510 -0.81042 -0.77916 -0.76470 -0.72019 -0.68320 -0.66927 -0.61625 -0.57739 -0.55276 -0.51061 -0.47340 -0.45888 -0.45298 -0.44591 -0.41955 -0.40855 -0.40228 -0.39158 -0.37030 -0.36734 -0.36356 -0.35208 -0.33470 -0.30543 -0.30174 -0.28399 -0.28047 -0.27815 -0.26612 -0.24232 -0.23924 -0.22535 -0.08635 -0.08065 -0.06823 -0.04637 -0.03258 -0.02514 0.02851 0.03592 0.04174 0.07424 0.07663 0.09908 0.11860 0.12963 0.13223 0.14917 0.16162 0.17001 0.17574 0.18763 0.19925 0.21931 0.24172 0.26169 0.26692 0.27988 0.28249 0.28557 0.31490 0.32069 0.32874 0.33113 0.34462 0.35003 0.35163 0.37037 0.37435 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21542 0.77143 1.33231 0.96319 1.36014 0.54683 0.20857 0.55251 0.01296 0.02276 0.02241 0.74384 1.22401 0.97490 1.00977 1.08961 0.93541 1.79865 1.78627 1.80239 0.22728 0.22860 0.22772 0.87431 0.71332 0.91472 0.86592 0.65085 0.96686 0.74384 1.22401 0.97471 1.01015 1.08990 0.92911 1.79871 1.78663 1.80210 0.22752 0.22853 0.22783 0.87312 0.71852 0.90999 0.87356 0.65398 0.96859 1.13254 0.85915 0.97615 0.86840 1.28901 1.03940 1.04126 0.42691 0.22497 0.38035 1.15912 0.83112 0.82515 0.73186 0.96587 1.02443 1.13903 0.13773 0.16503 0.45180 1.17435 0.81407 0.76470 0.27030 0.81763 0.93230 0.83180 -0.09947 -0.32893 0.16763 1.17443 0.81392 0.73611 0.74285 0.91471 0.76862 0.86725 0.16356 -0.02610 0.25435 1.17432 0.81403 0.75059 0.54664 0.91271 0.93272 0.79014 -0.03695 0.16483 0.21736 1.17449 0.81394 0.74790 0.67087 0.91415 0.79781 0.82487 -0.04093 -0.03154 0.23855 1.17438 0.81410 0.75603 0.51205 0.90113 0.93713 0.77904 -0.02093 0.11618 0.22239 1.17437 0.81412 0.75326 0.52771 0.94902 0.88447 0.78626 0.16324 -0.01913 0.21612 1.17453 0.81419 0.79346 0.22634 0.89297 0.84536 0.74682 0.04414 0.04583 0.14788 1.17446 0.81404 0.72917 0.87537 0.89520 0.72576 0.97930 0.16647 0.12265 0.27918 0.49844 0.16486 0.47544 0.20002 0.50989 0.22756 0.50988 0.22439 0.50352 0.18238 0.50350 0.18238 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl Cl O N C C C C C C C C H H H H H H -0.008548 -0.034425 -0.040829 -0.238149 -0.431133 0.655624 -0.409701 -0.266398 -0.110108 -0.191499 -0.249445 0.268481 -0.761604 0.336702 0.324539 0.262550 0.265730 0.314098 0.314117 0.00000 -5.55565513e-02 7.35295640e-01 1.60118242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1412 1.8689 0.4070 1.9179 -90.4324 -106.2306 -100.2064 -6.7255 -2.2256 -0.8269 8.5241 -7.2741 -1.2500 -6.7255 -2.2256 -0.8269 -63.1784 -65.0029 19.6126 -23.7620 -24.3212 10.5736 -8.4857 -29.2026 14.3194 -3.0765 -3865.5717 -1926.8880 -194.5237 -649.5490 39.7621 -453.0895 -131.7868 78.2072 -136.4874 -1005.8326 -700.0421 -365.4068 -33.6941 40.0121 -169.1696 0 -1371.2082703 4.289E-9 3.757E-5 6.3374369,-5.4081223,-0.9293146,-5.0002144,-1.6546428,-0.6147931 C01 [X(C8H6Br1Cl2N1O1)] -0.0555566 0.7352956 0.1601182 @ -0.000061154 -0.000032248 0.000004105 0.000017332 0.000020814 0.000007397 -0.000012153 -0.000032417 -0.000007316 -0.000047837 0.000021123 0.000017518 -0.000010381 0.000019664 0.000026357 0.000032460 0.000052751 -0.000028434 -0.000086988 -0.000070505 -0.000012876 -0.000041269 -0.000038160 0.000008824 0.000045183 0.000115024 0.000030467 0.000058226 0.000031227 0.000005715 -0.000004434 -0.000066856 -0.000023380 0.000066967 -0.000085181 -0.000045212 0.000072123 0.000046172 -0.000013779 0.000015706 0.000000037 -0.000004164 -0.000004559 0.000007177 0.000007912 -0.000008102 -0.000008606 -0.000000526 0.000005588 0.000007617 0.000000165 -0.000017423 0.000002504 0.000019677 -0.000019286 0.000009865 0.000007549 276.9016999999999 AuxInfo=1/0/N:11,10,8,13,9,7,6,12,1,3,2,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19BrClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s2s6;s6;s3s8;s7;s9s10;s4s5;s1s12;s8;s5;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000225524 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6BrCl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.9016999999999 0 1 AuxInfo=1/0/N:11,10,8,13,9,7,6,12,1,3,2,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19BrClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s2s6;s6;s3s8;s7;s9s10;s4s5;s1s12;s8;s5;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25073.inp" -scrdir="/scratch/" chk=000225524-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000050 0.032263 0.006682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.112075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.3633481717 159 355 159 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.9016999999999 AuxInfo=1/0/N:11,10,8,13,9,7,6,12,1,3,2,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19BrClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s2s6;s6;s3s8;s7;s9s10;s4s5;s1s12;s8;s5;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.457991 0.000000 8.408107 6.421179 0.000000 4.220223 5.361955 5.051255 0.000000 3.169120 3.026102 5.267981 2.358098 0.000000 4.524634 2.814036 4.103510 2.987634 1.416320 0.000000 5.082550 1.829665 4.591587 4.394834 2.446763 1.422977 0.000000 5.647418 4.129232 2.776130 2.891901 2.493289 1.422266 2.439919 0.000000 6.920406 4.601884 1.819300 4.246085 3.754049 2.435153 2.772288 1.404567 0.000000 6.485177 2.787840 4.094889 5.391920 3.748041 2.473408 1.402989 2.839814 2.419944 0.000000 7.310668 4.111326 2.784371 5.343725 4.275457 2.860160 2.435011 2.471374 1.407911 1.413106 0.000000 3.055315 4.372118 5.619078 1.268388 1.380057 2.509254 3.763057 3.032589 4.432165 4.974791 5.260545 0.000000 2.032398 5.049377 7.143987 2.381007 2.498844 3.862257 4.923116 4.556047 5.949090 6.246657 6.697944 1.532455 0.000000 5.677245 4.988313 2.921911 2.163231 2.734331 2.174637 3.429953 1.091294 2.186394 3.931103 3.462293 2.736388 4.242047 0.000000 2.528582 2.462427 6.148656 3.234785 1.029793 2.084046 2.577269 3.385500 4.519164 3.978069 4.790235 2.056739 2.595701 3.748003 0.000000 7.077487 2.900312 4.964213 6.425387 4.613326 3.457487 2.166972 3.932979 3.418824 1.093249 2.180130 5.911673 7.086432 5.024248 4.658197 0.000000 8.389753 4.971200 2.922725 6.350292 5.368083 3.952765 3.430020 3.458492 2.183545 2.183386 1.092641 6.335420 7.785026 4.362745 5.864543 2.523198 0.000000 2.559039 5.746280 7.534727 2.687124 3.206196 4.494755 5.588726 5.066606 6.452012 6.879216 7.265803 2.160015 1.100352 4.648004 3.346960 7.734333 8.338922 0.000000 2.559142 5.759882 7.528368 2.680344 3.210894 4.498219 5.596331 5.064159 6.450250 6.885445 7.267959 2.159165 1.100295 4.640715 3.355186 7.742580 8.340715 1.800174 0.000000 C8H6BrCl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.9016999999999 AuxInfo=1/0/N:11,10,8,13,9,7,6,12,1,3,2,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19BrClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s2s6;s6;s3s8;s7;s9s10;s4s5;s1s12;s8;s5;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.7857282 0.2130431 0.1677836 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4753 NPrTT= 23065 LenC2= 4296 LenP2D= 14177. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 5.59D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1370.96488252299 -1370.58274638884 0.382136134157 -1371.03800160023 -0.455255211393 -1371.11717841751 -0.079176817278 -1371.19891172485 -0.081733307346 -1371.20611237865 -0.007200653793 -1371.20817718514 -0.002064806489 -1371.20826709933 -0.000089914191 -1371.20828478882 -0.000017689487 -1371.20828722933 -0.000002440510 -1371.20828758020 -0.000000350871 -1371.20828761095 -0.000000030755 -1371.20828761623 -0.000000005274 -1371.20828761655 -0.000000000327 -1371.20828761658 -0.000000000030 -1371.20828761660 -0.000000000016 -1371.20828762 16 1.357632846209e+03 -5.008638244463e+03 1.391433762465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=83050075. IVT= 96595 IEndB= 96595 NGot= 402653184 MDV= 321651030 LenX= 321651030 LenY= 321625308 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652831 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=82959492. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 9.53D-15 1.67D-09 XBig12= 3.67D+02 1.16D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.53D-15 1.67D-09 XBig12= 1.15D+02 2.50D+00. 57 vectors produced by pass 2 Test12= 9.53D-15 1.67D-09 XBig12= 6.29D-01 1.45D-01. 57 vectors produced by pass 3 Test12= 9.53D-15 1.67D-09 XBig12= 7.66D-04 4.41D-03. 51 vectors produced by pass 4 Test12= 9.53D-15 1.67D-09 XBig12= 4.71D-07 5.89D-05. 14 vectors produced by pass 5 Test12= 9.53D-15 1.67D-09 XBig12= 4.47D-11 1.69D-06. 2 vectors produced by pass 6 Test12= 9.53D-15 1.67D-09 XBig12= 9.59D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.851 14.526 153.233 0.077 -0.168 50.318 335.594 50.932 332.531 0.156 -0.528 72.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT716.500S Sat Dec 9 20:58:25 2017 -100.73384 -100.71385 -18.77436 -14.07462 -10.04436 -9.99664 -9.99267 -9.98628 -9.98212 -9.94687 -9.94078 -9.93699 -9.21272 -9.19285 -7.03837 -7.02483 -7.02444 -7.01876 -7.00485 -7.00439 -0.98837 -0.90254 -0.83510 -0.81042 -0.77916 -0.76470 -0.72020 -0.68321 -0.66927 -0.61626 -0.57739 -0.55276 -0.51061 -0.47339 -0.45888 -0.45298 -0.44592 -0.41955 -0.40855 -0.40228 -0.39158 -0.37030 -0.36734 -0.36357 -0.35208 -0.33470 -0.30543 -0.30175 -0.28399 -0.28047 -0.27816 -0.26612 -0.24232 -0.23924 -0.22535 -0.08635 -0.08065 -0.06824 -0.04637 -0.03258 -0.02514 0.02846 0.03586 0.04175 0.07424 0.07663 0.09907 0.11859 0.12962 0.13223 0.14915 0.16162 0.17000 0.17572 0.18763 0.19920 0.21930 0.24161 0.26166 0.26690 0.27987 0.28245 0.28556 0.31487 0.32070 0.32870 0.33109 0.34464 0.35002 0.35163 0.37034 0.37433 0.37713 0.38524 0.38918 0.41993 0.43224 0.43247 0.44505 0.47898 0.47953 0.48871 0.49938 0.51101 0.52300 0.55385 0.57315 0.58873 0.62593 0.63407 0.64024 0.68038 0.68289 0.69904 0.70970 0.73718 0.75201 0.76766 0.79066 0.83049 0.84823 0.87283 0.91739 0.92621 0.96252 0.96519 1.00992 1.03174 1.05394 1.10337 1.11822 1.16141 1.17301 1.22705 1.31121 1.36941 1.42766 1.65609 5.85042 5.86481 5.88634 5.89663 5.90241 5.90702 6.79825 8.79611 8.84225 22.23736 22.37230 22.49319 22.54924 22.55616 22.62174 22.65539 22.74599 31.46880 41.51187 217.69795 217.74750 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Cl Cl O N C C C C C C C C H H H H H H -0.008552 -0.034455 -0.040816 -0.238182 -0.431086 0.655326 -0.409548 -0.266286 -0.110081 -0.191570 -0.249475 0.268499 -0.761591 0.336703 0.324569 0.262573 0.265747 0.314105 0.314120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Cl Cl O N C C C C C C C C -0.008552 -0.034455 -0.040816 -0.238182 -0.106517 0.655326 -0.409548 0.070417 -0.110081 0.071003 0.016272 0.268499 -0.133367 0.00000 2.20147723e-01 7.21695160e-01 2.00408526e-03 1.98850840e+02 1.45257840e+01 1.53232731e+02 7.69111718e-02 -1.68354769e-01 5.03183235e+01 -4.2331 -0.0017 -0.0008 0.0016 2.6364 3.5639 23.0072 68.1096 69.4551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9081 68.1091 69.4526 85.1956 97.3698 117.0549 195.5694 234.4760 271.1356 307.6722 309.3571 332.2020 405.3593 446.1091 472.3664 515.4747 540.9410 594.2911 633.3958 655.1538 708.7506 720.1005 769.6048 800.5456 871.2899 893.0577 920.3434 938.1107 944.4727 1014.1844 1081.7180 1135.1785 1147.9848 1209.2358 1236.4573 1240.8519 1273.4213 1372.6720 1405.5482 1414.1068 1444.7683 1517.3941 1575.3534 1598.3221 1608.1459 3066.9524 3147.7628 3167.9950 3187.3258 3190.9574 3409.9683 9.0636 20.9335 3.8404 4.5712 9.3829 25.3266 16.2551 5.1296 9.9349 5.8087 26.8193 14.0213 6.4168 3.2060 6.1812 9.3327 3.2806 4.0629 6.5354 5.6829 3.1903 7.3371 1.2872 1.3250 1.7287 6.6040 1.3911 1.3467 6.3974 6.8808 1.8761 1.4195 1.1280 3.0672 1.2397 1.6679 1.5889 8.5190 2.8334 1.2357 2.6026 2.6540 4.2873 8.4521 6.6349 1.0566 1.1085 1.0892 1.0975 1.0937 1.0768 0.0028 0.0572 0.0109 0.0195 0.0524 0.2045 0.3663 0.1662 0.4303 0.3240 1.5122 0.9117 0.6212 0.3759 0.8126 1.4611 0.5656 0.8455 1.5448 1.4372 0.9442 2.2416 0.4492 0.5003 0.7732 3.1033 0.6943 0.6983 3.3623 4.1699 1.2934 1.0777 0.8759 2.6425 1.1167 1.5131 1.5181 9.4574 3.2980 1.4559 3.2008 3.6004 6.2689 12.7217 10.1097 5.8558 6.4715 6.4407 6.5692 6.5613 7.3769 0.3445 0.4495 13.9611 0.9577 0.7416 2.4693 2.6397 0.5478 6.0718 1.3409 0.0310 4.2838 15.9974 16.2267 11.0187 25.0558 1.1851 2.2252 16.8798 92.7866 6.0835 0.4897 45.1221 52.9107 23.5677 40.6306 30.5961 4.8665 7.9289 64.5208 21.6502 1.0317 0.0467 29.0516 51.7080 2.6131 8.9105 49.3825 95.3694 7.3787 47.0218 564.9507 45.1116 253.7327 58.0651 1.8704 0.0047 0.3222 0.0214 18.6469 96.8055 35 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 -0.29 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 -0.23 0.00 0.00 -0.30 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 0.16 0.00 -0.27 -0.47 0.00 0.26 -0.47 -0.23 0.23 0.00 0.30 -0.30 0.00 -0.11 0.17 -0.02 0.13 -0.23 0.09 0.02 -0.22 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